N-(((1R,4aS,13cR)-12-fluoro-7-isopropyl-1,4a-dimethyl-2,3,4,4a,9,13c-hexahydro-1H-dibenzo[a,c]carbazol-1-yl)methyl)acetamide

ID: ALA3932424

Chembl Id: CHEMBL3932424

PubChem CID: 134138497

Max Phase: Preclinical

Molecular Formula: C28H33FN2O

Molecular Weight: 432.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc(F)cc4c3[C@@H]12

Standard InChI:  InChI=1S/C28H33FN2O/c1-16(2)18-7-9-22-20(13-18)25-24(21-14-19(29)8-10-23(21)31-25)26-27(4,15-30-17(3)32)11-6-12-28(22,26)5/h7-10,13-14,16,26,31H,6,11-12,15H2,1-5H3,(H,30,32)/t26-,27-,28+/m0/s1

Standard InChI Key:  JTRYFNFJTHIRMI-HZFUHODCSA-N

Alternative Forms

1. Parent:

   

   ALA3932424

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.58

Molecular Weight (Monoisotopic): 432.2577

AlogP: 6.78

#Rotatable Bonds: 3

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: 0.47

References

1. Dea-Ayuela MA, Bilbao-Ramos P, Bolás-Fernández F, González-Cardenete MA..  (2016)  Synthesis and antileishmanial activity of C7- and C12-functionalized dehydroabietylamine derivatives.,  121  [PMID:27318121] [10.1016/j.ejmech.2016.06.004]

Source

Source(1):

• Scientific Literature